5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride

C30H34ClN3O — CID 45264093

IUPAC5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C30H33N3O.ClH/c1-4-12-25(13-5-1)29-24-28(34-31-29)18-10-11-19-32-20-22-33(23-21-32)30(26-14-6-2-7-15-26)27-16-8-3-9-17-27;/h1-9,12-17,24,30H,10-11,18-23H2;1H
InChIKeyKNWGEWQPVLLLDW-UHFFFAOYSA-N
MW488.08 g/mol
LogP6.49
Rot. Bonds9

About 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride

5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride (PubChem CID 45264093) has the molecular formula C30H34ClN3O and a molecular weight of 488.08 g/mol. Its IUPAC name is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride
PubChem CID45264093
Molecular FormulaC30H34ClN3O
Molecular Weight488.08 g/mol
Exact Mass487.24
IUPAC Name5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride
SMILESCl.c1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1
InChIInChI=1S/C30H33N3O.ClH/c1-4-12-25(13-5-1)29-24-28(34-31-29)18-10-11-19-32-20-22-33(23-21-32)30(26-14-6-2-7-15-26)27-16-8-3-9-17-27;/h1-9,12-17,24,30H,10-11,18-23H2;1H
InChIKeyKNWGEWQPVLLLDW-UHFFFAOYSA-N
XLogP6.49
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.08
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
CID 9817231
8-Methyl-2-(3-methyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 10334746
3-(3-(1-Benzylpiperidin-4-yl)propyl)benzo[d]isoxazole
CID 10246305
3-ethyl-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole
CID 11255359
(2S,5R)-3-(4-Iodo-phenyl)-8-methyl-2-(3-methyl-isoxazol-5-yl)-8-aza-bicyclo[3.2.1]octane
CID 44325903
(2S,5R)-8-Methyl-2-(3-methyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 44326094
3-(2-(1-Benzylpiperidin-4-yl)ethyl)benzo[d]isoxazole
CID 9836764
8-Methyl-2-(3-phenyl-isoxazol-5-yl)-3-p-tolyl-8-aza-bicyclo[3.2.1]octane
CID 10451052
1-(4-Chloro-benzyl)-4-[3-(4-chloro-phenyl)-isoxazol-5-yl]-piperidine
CID 10691599
1-[(1S,2R,4R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[4-(3-methylisoxazol-5-yl)phenyl]ethane-1,2-dione
CID 24996344
4-[5-[(E)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-1,2-oxazol-3-yl]aniline
CID 44327697
4-[5-[(E)-1-azabicyclo[2.2.2]octan-3-ylidenemethyl]-1,2-oxazol-3-yl]benzonitrile
CID 44327708

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The IUPAC name of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride (CID 45264093) is 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride.
What is the SMILES notation for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The canonical SMILES for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride is Cl.c1ccc(-c2cc(CCCCN3CCN(C(c4ccccc4)c4ccccc4)CC3)on2)cc1.
What is the InChIKey of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride?
The InChIKey is KNWGEWQPVLLLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O.ClH/c1-4-12-25(13-5-1)29-24-28(34-31-29)18-10-11-19-32-20-22-33(23-21-32)30(26-14-6-2-7-15-26)27-16-8-3-9-17-27;/h1-9,12-17,24,30H,10-11,18-23H2;1H.
What are the key properties of 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride?
5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride has a molecular weight of 488.08 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-benzhydrylpiperazin-1-yl)butyl]-3-phenyl-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45264093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).